Dresden 2006 – wissenschaftliches Programm
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O: Oberflächenphysik
O 32: Adsorption IV
O 32.3: Vortrag
Donnerstag, 30. März 2006, 11:45–12:00, TRE Phys
Wetting behavior of low-index cubic SiC surfaces — •Alessandra Catellani1, Giancarlo Cicero2,3, and Giulia Galli3 — 1CNR-IMEM, Parco Area delle Scienze 37a, I-43010 Parma, Italy — 2Physics Department, Torino Polytechnic, C. Duca degli Abruzzi, 24, I-10129 Torino, Italy — 3Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550, USA
We report on the interaction of water molecules with polar and non polar stoichiometric surfaces of cubic silicon carbide, as described by ab initio molecular dynamics at finite temperature. Our calculations show that, irrespective of coverage, in the gas phase water spontaneously dissociates on both polar Si-terminated (001) and non-polar (110) surfaces, following similar mechanisms. The specific geometric arrangement of atoms on the outermost surface layer is responsible for water orientation and coordination and thus plays a major role in determining surface reactivity. The ability of the crystalline surfaces with different polarity to induce water dissociation can be related to the similarities of their ionization potentials.